1-(1H-imidazol-2-yl)ethanesulfinate

C5H7N2O2S- — CID 174573081

IUPAC1-(1H-imidazol-2-yl)ethanesulfinate
SMILESCC(c1ncc[nH]1)S(=O)[O-]
InChIInChI=1S/C5H8N2O2S/c1-4(10(8)9)5-6-2-3-7-5/h2-4H,1H3,(H,6,7)(H,8,9)/p-1
InChIKeyJTZURWFJOBURGM-UHFFFAOYSA-M
MW159.19 g/mol
LogP0.35
Rot. Bonds2

About 1-(1H-imidazol-2-yl)ethanesulfinate

1-(1H-imidazol-2-yl)ethanesulfinate (PubChem CID 174573081) has the molecular formula C5H7N2O2S- and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)ethanesulfinate.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)ethanesulfinate
PubChem CID174573081
Molecular FormulaC5H7N2O2S-
Molecular Weight159.19 g/mol
Exact Mass159.02
IUPAC Name1-(1H-imidazol-2-yl)ethanesulfinate
SMILESCC(c1ncc[nH]1)S(=O)[O-]
InChIInChI=1S/C5H8N2O2S/c1-4(10(8)9)5-6-2-3-7-5/h2-4H,1H3,(H,6,7)(H,8,9)/p-1
InChIKeyJTZURWFJOBURGM-UHFFFAOYSA-M
XLogP0.35
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

hydrazine;2-propan-2-yl-1H-imidazole
CID 158955026
1-(1H-imidazol-2-yl)ethanamine;hydrochloride
CID 86811802
(1R)-1-(1H-imidazol-2-yl)-2-methylpropan-1-amine
CID 15343447
2-[(2R)-butan-2-yl]-1H-imidazole
CID 89008830
N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]acetamide
CID 22883888
2-[1-(1H-imidazol-2-yl)ethylamino]acetaldehyde
CID 173197024
2-butan-2-yl-1H-imidazole;ethane
CID 156722843
methyl 2-(1H-imidazol-2-yl)propanoate
CID 67005810
2-(1-methylsulfanylpropan-2-yl)-1H-imidazole
CID 66924438
3-[1-(1H-imidazol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114899046
N-[(1S)-1-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 167887556
1,3-bis[1-(1H-imidazol-2-yl)propyl]urea
CID 162195808

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-yl)ethanesulfinate?
The IUPAC name of 1-(1H-imidazol-2-yl)ethanesulfinate (CID 174573081) is 1-(1H-imidazol-2-yl)ethanesulfinate.
What is the SMILES notation for 1-(1H-imidazol-2-yl)ethanesulfinate?
The canonical SMILES for 1-(1H-imidazol-2-yl)ethanesulfinate is CC(c1ncc[nH]1)S(=O)[O-].
What is the InChIKey of 1-(1H-imidazol-2-yl)ethanesulfinate?
The InChIKey is JTZURWFJOBURGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N2O2S/c1-4(10(8)9)5-6-2-3-7-5/h2-4H,1H3,(H,6,7)(H,8,9)/p-1.
What are the key properties of 1-(1H-imidazol-2-yl)ethanesulfinate?
1-(1H-imidazol-2-yl)ethanesulfinate has a molecular weight of 159.19 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)ethanesulfinate is sourced from PubChem (CID 174573081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).